Simulation and modeling of the rhodobacter sphaeroides bacterial reaction center II: Primary charge separation
Article Abstract:
The molecular dynamics modeling of the primary charge separation in the photosynthetic reaction center (RC) of rhodobacter sphaeroides is highlighted. The kinetic parameters for the electron transfer along the active and inactive sides are obtained from a long MD trajectory, 3.4 ns, of the RC in an amphophilic environment made of detergent and water.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Simulation of hydrated BPTI at high pressure: changes in hydrogen bonding and its relation with NMR experiments
Article Abstract:
Structural changes occurring during the hydrated bovine pancreatic trypsin inhibitor (BPTI) at varying hydrostatic pressure is presented. The series of nanosecond constant pressure simulations of BPTI at increasing pressure shows differences in hydrogen bonds lengths and distribution of AMBER and CHARMM force fields.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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Molecular modeling and simulations of AOT-water reverse micelles in isooctane: Structural and dynamic properties
Article Abstract:
Results from four nanosecond constant pressure and temperature simulations of sodium di-2-ethylhexysulfoccinate and water reverse micelles (RM) in an apolar solvent, isooctane is reported. Further, the problems of the shape of the RM and of its hydrophilic inner core are described.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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